ENTRY C16474 Compound NAME 3-Fluoro-cis,cis-muconate FORMULA C6H5FO4 EXACT_MASS 160.0172 MOL_WEIGHT 160.10 REACTION R08115 R08116 PATHWAY map00364 Fluorobenzoate degradation map01100 Metabolic pathways map01120 Microbial metabolism in diverse environments ENZYME 1.13.11.1 5.5.1.1 DBLINKS PubChem: 47205770 ChEBI: 80516 NIKKAJI: J2.802.656K ATOM 11 1 C2b C 27.3020 -18.2004 2 C6a C 28.5104 -18.8943 3 C2c C 26.0879 -18.9002 4 O6a O 28.5164 -20.2894 5 O6a O 29.7248 -18.1887 6 C2b C 26.0879 -20.2952 7 C2b C 24.8736 -21.0020 8 C6a C 23.6652 -20.3011 9 O6a O 23.6593 -18.9002 10 O6a O 22.4510 -21.0136 11 X F 24.8923 -18.2092 BOND 10 1 1 2 1 2 1 3 2 3 2 4 1 4 2 5 2 5 3 6 1 6 6 7 2 7 7 8 1 8 8 9 1 9 8 10 2 10 3 11 1 /// ENTRY C16475 Compound NAME 2-Fluoro-cis,cis-muconate FORMULA C6H5FO4 EXACT_MASS 160.0172 MOL_WEIGHT 160.10 REACTION R08114 R08119 PATHWAY map00364 Fluorobenzoate degradation map01120 Microbial metabolism in diverse environments ENZYME 1.13.11.1 5.5.1.7 DBLINKS PubChem: 47205771 ChEBI: 80517 NIKKAJI: J2.802.671D ATOM 11 1 C2c C 27.3390 -18.2251 2 C6a C 28.5490 -18.9199 3 C2b C 26.1233 -18.9258 4 O6a O 28.5551 -20.3169 5 O6a O 29.7651 -18.2134 6 C2b C 26.1233 -20.3227 7 C2b C 24.9073 -21.0305 8 C6a C 23.6973 -20.3286 9 O6a O 23.6914 -18.9258 10 O6a O 22.4814 -21.0421 11 X F 27.3373 -16.8004 BOND 10 1 1 2 1 2 1 3 2 3 2 4 1 4 2 5 2 5 3 6 1 6 6 7 2 7 7 8 1 8 8 9 1 9 8 10 2 10 1 11 1 /// ENTRY C16472 Compound NAME 3-Fluorocatechol FORMULA C6H5FO2 EXACT_MASS 128.0274 MOL_WEIGHT 128.10 REACTION R08111 R08114 R08123 PATHWAY map00364 Fluorobenzoate degradation map01120 Microbial metabolism in diverse environments map01220 Degradation of aromatic compounds ENZYME 1.3.1.25 1.3.1.- 1.13.11.1 DBLINKS CAS: 363-52-0 PubChem: 47205768 ChEBI: 39876 PDB-CCD: 3FA NIKKAJI: J100.369K ATOM 9 1 C8y C 26.3552 -22.3956 2 C8y C 27.5769 -23.0865 3 C8x C 25.1460 -23.0865 4 O1a O 26.4187 -21.0011 5 C8y C 27.5769 -24.4937 6 C8x C 25.1460 -24.4937 7 C8x C 26.3552 -25.2101 8 X F 28.7795 -25.1908 9 O1a O 28.7826 -22.3832 BOND 9 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 2 5 3 6 1 6 5 7 1 7 5 8 1 8 6 7 2 9 2 9 1 /// ENTRY C16473 Compound NAME 4-Fluorocatechol FORMULA C6H5FO2 EXACT_MASS 128.0274 MOL_WEIGHT 128.10 REACTION R08105 R08112 R08113 R08115 PATHWAY map00364 Fluorobenzoate degradation map01100 Metabolic pathways map01120 Microbial metabolism in diverse environments map01220 Degradation of aromatic compounds ENZYME 1.3.1.25 1.3.1.- 1.13.11.1 DBLINKS CAS: 367-32-8 PubChem: 47205769 ChEBI: 80515 PDB-CCD: 3N8 NIKKAJI: J634.609J ATOM 9 1 C8y C 26.3256 -22.0205 2 C8y C 27.5460 -22.7106 3 C8x C 25.1178 -22.7106 4 O1a O 26.3891 -20.6276 5 C8x C 27.5460 -24.1162 6 C8x C 25.1178 -24.1162 7 C8y C 26.3256 -24.8318 8 O1a O 28.7503 -22.0081 9 X F 26.3225 -26.2500 BOND 9 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 2 5 3 6 1 6 5 7 1 7 6 7 2 8 2 8 1 9 7 9 1 /// ENTRY C16470 Compound NAME 5-Methylhex-4-enoyl-CoA FORMULA C28H46N7O17P3S EXACT_MASS 877.1884 MOL_WEIGHT 877.69 REACTION R08091 R08092 PATHWAY map00907 Pinene, camphor and geraniol degradation map01120 Microbial metabolism in diverse environments ENZYME 1.3.99.- 2.3.1.16 DBLINKS PubChem: 47205766 ChEBI: 80513 NIKKAJI: J2.802.635H ATOM 56 1 C1b C 11.8300 -21.0700 2 C1b C 10.6400 -20.3700 3 C2b C 9.3800 -21.0700 4 C2c C 8.1900 -20.3700 5 C1a C 7.0000 -21.0700 6 C1a C 8.1900 -18.9700 7 C5a C 13.0900 -20.3700 8 S2a S 14.2800 -21.0700 9 C1b C 15.4700 -20.3700 10 C1b C 16.7300 -21.0700 11 N1b N 17.9200 -20.3700 12 C5a C 19.1100 -21.0700 13 C1b C 20.3700 -20.3700 14 C1b C 21.5600 -21.0700 15 N1b N 22.7500 -20.3700 16 C5a C 24.0100 -21.0700 17 C1c C 25.2000 -20.3700 18 C1d C 26.3900 -21.0700 19 C1b C 27.5800 -20.3700 20 O2b O 28.8400 -21.0700 21 O5a O 13.0900 -18.9700 22 O5a O 19.1100 -22.4700 23 O5a O 24.0100 -22.4700 24 O1a O 25.2000 -18.9700 25 C1a C 26.3900 -19.6700 26 C1a C 26.3900 -22.4700 27 P1b P 30.2400 -21.0700 28 O1c O 31.6400 -21.0700 29 O1c O 30.2400 -22.4700 30 C1y C 23.7300 -16.1000 31 C1y C 25.1300 -16.1000 32 C1y C 25.5500 -14.7700 33 O2x O 24.4300 -13.9300 34 C1y C 23.3100 -14.7700 35 C1b C 26.8800 -14.3500 36 O1a O 22.8900 -17.2200 37 O2b O 25.9700 -17.2200 38 P1b P 27.3700 -17.2200 39 O1c O 27.3700 -15.8200 40 O1c O 28.7700 -17.2200 41 O1c O 27.3700 -18.6200 42 C8y C 19.1800 -12.9500 43 C8y C 19.1800 -14.3500 44 N4y N 21.6300 -14.3500 45 C8x C 21.6300 -12.9500 46 N5x N 20.3700 -12.2500 47 C8y C 17.9900 -12.2500 48 N5x N 16.7300 -12.9500 49 C8x C 16.7300 -14.3500 50 N5x N 17.9900 -15.0500 51 N1a N 17.9900 -10.8500 52 O2b O 28.8400 -14.7700 53 P1b P 30.2400 -14.7700 54 O1c O 30.2400 -13.3700 55 O1c O 31.6400 -14.7700 56 O2c O 30.2400 -17.9900 BOND 58 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 4 6 1 6 1 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 7 21 2 21 12 22 2 22 16 23 2 23 17 24 1 #Down 24 18 25 1 25 18 26 1 26 20 27 1 27 27 28 2 28 27 29 1 29 30 31 1 30 31 32 1 31 32 33 1 32 33 34 1 33 30 34 1 34 32 35 1 #Down 35 30 36 1 #Up 36 31 37 1 #Up 37 37 38 1 38 38 39 1 39 38 40 1 40 38 41 2 41 42 43 2 42 43 44 1 43 44 45 1 44 45 46 2 45 42 46 1 46 42 47 1 47 47 48 2 48 48 49 1 49 49 50 2 50 43 50 1 51 47 51 1 52 34 44 1 #Down 53 35 52 1 54 52 53 1 55 53 54 1 56 53 55 2 57 53 56 1 58 27 56 1 /// ENTRY C16471 Compound NAME 5-Methyl-3-oxo-4-hexenoyl-CoA FORMULA C28H44N7O18P3S EXACT_MASS 891.1676 MOL_WEIGHT 891.67 REACTION R08094 R08095 PATHWAY map00907 Pinene, camphor and geraniol degradation map01120 Microbial metabolism in diverse environments ENZYME 1.1.1.35 2.3.1.16 DBLINKS PubChem: 47205767 ChEBI: 80514 NIKKAJI: J2.802.636F ATOM 57 1 C1b C 11.8300 -21.0700 2 C5a C 10.6400 -20.3700 3 C2b C 9.3800 -21.0700 4 C2c C 8.1900 -20.3700 5 C1a C 7.0000 -21.0700 6 C1a C 8.1900 -18.9700 7 O5a O 10.6400 -18.9700 8 C5a C 13.0900 -20.3700 9 S2a S 14.2800 -21.0700 10 C1b C 15.4700 -20.3700 11 C1b C 16.7300 -21.0700 12 N1b N 17.9200 -20.3700 13 C5a C 19.1100 -21.0700 14 C1b C 20.3700 -20.3700 15 C1b C 21.5600 -21.0700 16 N1b N 22.7500 -20.3700 17 C5a C 24.0100 -21.0700 18 C1c C 25.2000 -20.3700 19 C1d C 26.3900 -21.0700 20 C1b C 27.5800 -20.3700 21 O2b O 28.8400 -21.0700 22 O5a O 13.0900 -18.9700 23 O5a O 19.1100 -22.4700 24 O5a O 24.0100 -22.4700 25 O1a O 25.2000 -18.9700 26 C1a C 26.3900 -19.6700 27 C1a C 26.3900 -22.4700 28 P1b P 30.2400 -21.0700 29 O1c O 31.6400 -21.0700 30 O1c O 30.2400 -22.4700 31 C1y C 23.7300 -16.1000 32 C1y C 25.1300 -16.1000 33 C1y C 25.5500 -14.7700 34 O2x O 24.4300 -13.9300 35 C1y C 23.3100 -14.7700 36 C1b C 26.8800 -14.3500 37 O1a O 22.8900 -17.2200 38 O2b O 25.9700 -17.2200 39 P1b P 27.3700 -17.2200 40 O1c O 27.3700 -15.8200 41 O1c O 28.7700 -17.2200 42 O1c O 27.3700 -18.6200 43 C8y C 19.1800 -12.9500 44 C8y C 19.1800 -14.3500 45 N4y N 21.6300 -14.3500 46 C8x C 21.6300 -12.9500 47 N5x N 20.3700 -12.2500 48 C8y C 17.9900 -12.2500 49 N5x N 16.7300 -12.9500 50 C8x C 16.7300 -14.3500 51 N5x N 17.9900 -15.0500 52 N1a N 17.9900 -10.8500 53 O2b O 28.8400 -14.7700 54 P1b P 30.2400 -14.7700 55 O1c O 30.2400 -13.3700 56 O1c O 31.6400 -14.7700 57 O2c O 30.2400 -17.9900 BOND 59 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 4 6 1 6 2 7 2 7 1 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 8 22 2 22 13 23 2 23 17 24 2 24 18 25 1 #Down 25 19 26 1 26 19 27 1 27 21 28 1 28 28 29 2 29 28 30 1 30 31 32 1 31 32 33 1 32 33 34 1 33 34 35 1 34 31 35 1 35 33 36 1 #Down 36 31 37 1 #Up 37 32 38 1 #Up 38 38 39 1 39 39 40 1 40 39 41 1 41 39 42 2 42 43 44 2 43 44 45 1 44 45 46 1 45 46 47 2 46 43 47 1 47 43 48 1 48 48 49 2 49 49 50 1 50 50 51 2 51 44 51 1 52 48 52 1 53 35 45 1 #Down 54 36 53 1 55 53 54 1 56 54 55 1 57 54 56 2 58 54 57 1 59 28 57 1 /// ENTRY C01494 Compound NAME Ferulate; Ferulic acid; 4-Hydroxy-3-methoxycinnamic acid; 3-Methoxy-4-hydroxy-trans-cinnamate; 4-Hydroxy-3-methoxycinnamate FORMULA C10H10O4 EXACT_MASS 194.0579 MOL_WEIGHT 194.18 REACTION R02194 R03366 R03579 R05700 R05701 R05744 R07292 R07440 R08839 R11071 R13322 R13324 PATHWAY map00940 Phenylpropanoid biosynthesis map00996 Biosynthesis of various alkaloids map01061 Biosynthesis of phenylpropanoids map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites ENZYME 1.2.1.68 1.14.13.- 2.1.1.68 2.4.1.120 2.4.1.126 3.1.1.73 3.5.1.71 4.1.1.102 4.1.2.65 6.2.1.12 6.2.1.34 BRITE Phytochemical compounds [BR:br08003] Phenylpropanoids Monolignols Coniferyl alcohol derivatives C01494 Ferulate DBLINKS CAS: 537-98-4 PubChem: 4664 ChEBI: 17620 193350 KNApSAcK: C00002743 C00034325 PDB-CCD: FER NIKKAJI: J7.273G ATOM 14 1 C8y C 25.2000 -22.7500 2 C8x C 25.2000 -24.1500 3 C8x C 26.4124 -24.8500 4 C8y C 27.6249 -24.1500 5 C8y C 27.6249 -22.7500 6 C8x C 26.4124 -22.0500 7 O2a O 28.8560 -22.0390 8 C1a C 28.8560 -20.6390 9 O1a O 28.8560 -24.8610 10 C2b C 23.9876 -22.0500 11 C2b C 22.7921 -22.7404 12 C6a C 21.6047 -22.0549 13 O6a O 20.4135 -22.7429 14 O6a O 21.6045 -20.6502 BOND 14 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 7 5 7 1 8 7 8 1 9 4 9 1 10 1 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 12 14 2 /// ENTRY C10138 Compound NAME gamma-Coniceine FORMULA C8H15N EXACT_MASS 125.1204 MOL_WEIGHT 125.21 REACTION R08509 R08510 PATHWAY map01060 Biosynthesis of plant secondary metabolites map01066 Biosynthesis of alkaloids derived from terpenoid and polyketide ENZYME 1.5.1.- BRITE Phytochemical compounds [BR:br08003] Alkaloids Alkaloids derived by amination reactions Acetate derived alkaloids C10138 gamma-Coniceine Natural toxins [BR:br08009] Phytotoxins Alkaloids Piperidine alkaloids C10138 gamma-Coniceine DBLINKS CAS: 1604-01-9 PubChem: 12324 ChEBI: 10561 KNApSAcK: C00002030 NIKKAJI: J7.527B ATOM 9 1 C2y C 25.9000 -19.8509 2 C1x C 25.9000 -21.2504 3 N2x N 24.6929 -19.1454 4 C1b C 27.1071 -19.1454 5 C1x C 24.6929 -21.9501 6 C1x C 23.4801 -19.8509 7 C1b C 28.3199 -19.8509 8 C1x C 23.4801 -21.2504 9 C1a C 29.5328 -19.1454 BOND 9 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 7 9 1 9 6 8 1 /// ENTRY C20506 Compound NAME Versiconol acetate FORMULA C20H18O9 EXACT_MASS 402.0951 MOL_WEIGHT 402.35 REACTION R10398 R10399 R10478 PATHWAY map00254 Aflatoxin biosynthesis map01110 Biosynthesis of secondary metabolites ENZYME 1.1.1.353 3.1.1.94 DBLINKS CAS: 70979-72-5 PubChem: 172232255 ATOM 29 1 C8x C 12.6996 -17.0444 2 C8y C 12.6996 -18.4472 3 C8x C 13.8919 -19.1485 4 C8y C 15.1544 -18.4472 5 C8y C 15.1544 -17.0444 6 C8y C 13.8919 -16.3430 7 C5x C 16.3467 -19.1485 8 C8y C 17.5391 -18.4472 9 C8y C 17.5391 -17.0444 10 C5x C 16.3467 -16.3430 11 C8x C 18.8015 -19.1485 12 C8y C 19.9939 -18.4472 13 C8y C 19.9939 -17.0444 14 C8y C 18.8015 -16.3430 15 O5x O 16.3467 -14.9403 16 O5x O 16.3467 -20.5513 17 O1a O 13.8919 -14.9403 18 O1a O 11.5073 -19.1485 19 O1a O 18.8015 -14.9403 20 C1b C 22.1681 -17.7458 21 C1c C 21.3265 -16.6236 22 O1a O 23.5709 -17.7458 23 C1b C 21.6772 -15.2910 24 C1b C 23.0098 -14.9403 25 O7a O 23.4306 -13.5376 26 C7a C 24.7632 -13.1869 27 C1a C 25.1139 -11.8543 28 O6a O 25.7451 -14.1688 29 O1a O 21.1862 -19.1485 BOND 31 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 2 7 4 7 1 8 7 8 1 9 8 9 2 10 9 10 1 11 5 10 1 12 8 11 1 13 11 12 2 14 12 13 1 15 13 14 2 16 9 14 1 17 10 15 2 18 7 16 2 19 6 17 1 20 2 18 1 21 14 19 1 22 21 20 1 #Down 23 13 21 1 24 20 22 1 25 21 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 26 28 2 31 12 29 1 /// ENTRY C00099 Compound NAME beta-Alanine; 3-Aminopropionic acid; 3-Aminopropanoate FORMULA C3H7NO2 EXACT_MASS 89.0477 MOL_WEIGHT 89.09 REMARK Same as: D07561 REACTION R00489 R00904 R00905 R00906 R00907 R00908 R00909 R00910 R00911 R00912 R00913 R00914 R00915 R00916 R00917 R01164 R01166 R02473 R02474 R02741 R03286 R03288 R03935 R09379 R09648 R10821 PATHWAY map00240 Pyrimidine metabolism map00410 beta-Alanine metabolism map00640 Propanoate metabolism map00770 Pantothenate and CoA biosynthesis map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites map01240 Biosynthesis of cofactors map04080 Neuroactive ligand-receptor interaction map04974 Protein digestion and absorption MODULE M00046 Pyrimidine degradation, uracil => beta-alanine, thymine => 3-aminoisobutanoate M00119 Pantothenate biosynthesis, valine/L-aspartate => pantothenate M00913 Pantothenate biosynthesis, 2-oxoisovalerate/spermine => pantothenate ENZYME 1.2.1.3 1.2.1.5 1.2.1.19 1.5.1.26 2.6.1.18 2.6.1.19 2.6.1.55 2.6.1.120 2.8.3.- 3.4.13.4 3.4.13.5 3.4.13.18 3.4.13.20 3.5.1.6 3.5.1.21 3.5.1.22 3.5.1.100 3.5.3.17 4.1.1.11 4.1.1.15 6.3.2.1 6.3.2.11 6.3.2.23 6.3.2.36 6.3.2.44 BRITE Compounds with biological roles [BR:br08001] Peptides Amino acids Other amino acids C00099 beta-Alanine Amines Biogenic amines C00099 beta-Alanine DBLINKS CAS: 107-95-9 PubChem: 3399 ChEBI: 16958 KNApSAcK: C00001333 PDB-CCD: BAL NIKKAJI: J4.070C ATOM 6 1 C1b C 25.6778 -16.8919 2 C6a C 24.4732 -16.1936 3 C1b C 26.8940 -16.1936 4 O6a O 23.2571 -16.8978 5 O6a O 24.4732 -14.7912 6 N1a N 28.1045 -16.8919 BOND 5 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 ///